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NaAc2TaO6

Alexandria ALEX

Alex-ID: agm060724082 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
NaAc2TaO6
Alex-ID
agm060724082
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
299.88
ų
Cell a
6.1316
Å
Cell b
5.8595
Å
Cell c
10.1486
Å
α angle
55.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAc2TaO6
Na
2.00 · 10.0%
Ac
4.00 · 20.0%
Ta
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.4863
eV/atom
Corrected total energy
-172.0019
eV
Raw total energy
-163.5745
eV

Electronic Structure

Indirect band gap
4.1212
eV
Direct band gap
4.2495
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_306_spg1

Decomposition

NaAc2TaO6

Computed at

2024-09-13 12:49:27.081467

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm060724082).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm060724082
data_agm060724082
_cell_length_a     6.13164
_cell_length_b     5.85948
_cell_length_c     10.14862
_cell_angle_alpha  55.32970
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.87965
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Ac1 Ac 0.44326 0.26664 0.24664 1.00000
  Ac2 Ac 0.05674 0.26664 0.74664 1.00000
  Ac3 Ac 0.55674 0.73336 0.75336 1.00000
  Ac4 Ac 0.94326 0.73336 0.25336 1.00000
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  O1 O 0.17548 0.32760 0.45352 1.00000
  O2 O 0.32452 0.32760 0.95352 1.00000
  O3 O 0.82452 0.67240 0.54648 1.00000
  O4 O 0.67548 0.67240 0.04648 1.00000
  O5 O 0.22634 0.76635 0.06280 1.00000
  O6 O 0.27366 0.76635 0.56280 1.00000
  O7 O 0.77366 0.23365 0.93720 1.00000
  O8 O 0.72634 0.23365 0.43720 1.00000
  O9 O 0.04545 0.12281 0.27224 1.00000
  O10 O 0.45455 0.12281 0.77224 1.00000
  O11 O 0.95455 0.87719 0.72776 1.00000
  O12 O 0.54545 0.87719 0.22776 1.00000
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